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PUBCHEM-ZINC06019403

 MMsINC code: MMs03494779
Type: Neutral
Formula: C8H11N2O3P
SMILES:   P(=O)(Nc1ccc([N+](=O)[O-])cc1)(C)C
InChI:   InChI=1/C8H11N2O3P/c1-14(2,13)9-7-3-5-8(6-4-7)10(11)12/h3-6H,1-2H3,(H,9,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.161 g/mol  logS: -1.41364  SlogP: 1.4742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566239  Sterimol/B1: 3.24375  Sterimol/B2: 3.44969  Sterimol/B3: 3.63199
  Sterimol/B4: 4.3496  Sterimol/L: 13.161 
 
 Surface and Volume Properties
  Accessible surface: 401.549  Positive charged surface: 193.56  Negative charged surface: 207.989  Volume: 185.125
  Hydrophobic surface: 230.809  Hydrophilic surface: 170.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.